logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03017941

 MMsINC code: MMs02980558
Type: Neutral
Formula: C12H17BrN2O3
SMILES:   Brc1oc(cc1)C(=O)NCCC(=O)NC(CC)C
InChI:   InChI=1/C12H17BrN2O3/c1-3-8(2)15-11(16)6-7-14-12(17)9-4-5-10(13)18-9/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=7.75467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.183 g/mol  logS: -3.59491  SlogP: 2.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432068  Sterimol/B1: 2.46304  Sterimol/B2: 3.09498  Sterimol/B3: 4.81797
  Sterimol/B4: 5.50241  Sterimol/L: 16.9004 
 
 Surface and Volume Properties
  Accessible surface: 550.252  Positive charged surface: 308.285  Negative charged surface: 241.966  Volume: 264.75
  Hydrophobic surface: 414.967  Hydrophilic surface: 135.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.